tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate

C15H21FN2O5 — CID 131731918

IUPACtert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21FN2O5/c1-5-11(9-17-14(19)23-15(2,3)4)22-13-8-10(16)6-7-12(13)18(20)21/h6-8,11H,5,9H2,1-4H3,(H,17,19)
InChIKeyKCOPSCJPNLTZBA-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.42
Rot. Bonds6

About tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate

tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate (PubChem CID 131731918) has the molecular formula C15H21FN2O5 and a molecular weight of 328.34 g/mol. Its IUPAC name is tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate
PubChem CID131731918
Molecular FormulaC15H21FN2O5
Molecular Weight328.34 g/mol
Exact Mass328.14
IUPAC Nametert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate
SMILESCCC(CNC(=O)OC(C)(C)C)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21FN2O5/c1-5-11(9-17-14(19)23-15(2,3)4)22-13-8-10(16)6-7-12(13)18(20)21/h6-8,11H,5,9H2,1-4H3,(H,17,19)
InChIKeyKCOPSCJPNLTZBA-UHFFFAOYSA-N
XLogP3.42
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(5-fluoro-2-nitrophenoxy)butyl]carbamate
CID 58413304
3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol
CID 58413251
2-(5-fluoro-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 78913154
N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
2-(5-fluoro-2-nitrophenoxy)hexanoic acid
CID 113373448
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8873422
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
2-(5-fluoro-2-nitrophenoxy)propanehydrazide
CID 63574593
tert-butyl N-[(2S)-2-(4-fluoro-2-formylphenoxy)propyl]carbamate
CID 134814530

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate (CID 131731918) is tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate is CCC(CNC(=O)OC(C)(C)C)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate?
The InChIKey is KCOPSCJPNLTZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O5/c1-5-11(9-17-14(19)23-15(2,3)4)22-13-8-10(16)6-7-12(13)18(20)21/h6-8,11H,5,9H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate?
tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate has a molecular weight of 328.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate is sourced from PubChem (CID 131731918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).